[Pw_forum] Kpoints - x coordinates - reg.,

Muthu V muthu.physicsmath at gmail.com
Sun Jun 12 11:29:52 CEST 2016


Dear QE'ions
I used the Si example file provided in QE/PP/examples/example01/ (ie
run_example) and in si.bands.out i noticed the following
     high-symmetry point:  0.5000 0.5000 0.5000   x coordinate   0.0000
     high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   0.8660
     high-symmetry point:  0.0000 1.0000 0.0000   x coordinate   1.8660
     high-symmetry point:  1.0000 1.0000 0.0000   x coordinate   1.8660
     high-symmetry point:  0.0000 0.0000 0.0000   x coordinate   3.2802
how the three index ( ex. 0.5 0.5 0.5 and so on) is converted into one
point ( 0.0000 0.86660 1.8660 1.8660 3.2802).
and the meaning of    1.0 1.0 0.0 K_POINT in run_example file ( used in
band calculation)
Thank you
----------------------------

*Muthu V*

*Sri Paramakalyani College*

*Alwarkurichi*
*India*
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